2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid

C26H25F3N2O6S — CID 118709693

About 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid (PubChem CID 118709693) has the molecular formula C26H25F3N2O6S and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 118709693
• Molecular Formula: C26H25F3N2O6S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.14
• IUPAC Name: 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid
• SMILES: CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)ccc2O1
• InChI: InChI=1S/C26H25F3N2O6S/c1-25(2)11-10-18-13-21(7-8-22(18)37-25)38(34,35)31(16-24(32)33)15-17-4-3-5-20(12-17)36-23-9-6-19(14-30-23)26(27,28)29/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,32,33)
• InChIKey: JQZSTSBDEDPSDH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid (CID 118709693) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)ccc2O1.

What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid?

The InChIKey is JQZSTSBDEDPSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O6S/c1-25(2)11-10-18-13-21(7-8-22(18)37-25)38(34,35)31(16-24(32)33)15-17-4-3-5-20(12-17)36-23-9-6-19(14-30-23)26(27,28)29/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,32,33).

What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid?

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid has a molecular weight of 550.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 118709693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).